PubChemLite - 8-octanoyloxypyrene-1,3,6-trisulfonic acid trisodium salt (C24H24O11S3)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)OC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C24H24O11S3/c1-2-3-4-5-6-7-22(25)35-18-12-19(36(26,27)28)15-10-11-17-21(38(32,33)34)13-20(37(29,30)31)16-9-8-14(18)23(15)24(16)17/h8-13H,2-7H2,1H3,(H,26,27,28)(H,29,30,31)(H,32,33,34)

InChIKey

OWCBHUCUQCCZTM-UHFFFAOYSA-N

Compound name

8-octanoyloxypyrene-1,3,6-trisulfonic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	585.05538	229.8
[M+Na]+	607.03732	232.1
[M-H]-	583.04082	226.5
[M+NH4]+	602.08192	233.2
[M+K]+	623.01126	228.2
[M+H-H2O]+	567.04536	223.6
[M+HCOO]-	629.04630	225.3
[M+CH3COO]-	643.06195	244.3
[M+Na-2H]-	605.02277	242.2
[M]+	584.04755	241.9
[M]-	584.04865	241.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.05538

229.8

[M+Na]+

607.03732

232.1

[M-H]-

583.04082

226.5

[M+NH4]+

602.08192

233.2

[M+K]+

623.01126

228.2

[M+H-H2O]+

567.04536

223.6

[M+HCOO]-

629.04630

225.3

[M+CH3COO]-

643.06195

244.3

[M+Na-2H]-

605.02277

242.2

[M]+

584.04755

241.9

[M]-

584.04865

241.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

8-octanoyloxypyrene-1,3,6-trisulfonic acid trisodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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